[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate

C29H22ClNO5 — CID 71451488

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClNO5/c30-24-13-9-21(10-14-24)27(32)19-36-29(34)22-11-15-25(16-12-22)31-28(33)23-7-4-8-26(17-23)35-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H,31,33)
InChIKeyCYKYMBAFNWGXGM-UHFFFAOYSA-N
MW499.95 g/mol
LogP6.21
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate (PubChem CID 71451488) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate
PubChem CID71451488
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClNO5/c30-24-13-9-21(10-14-24)27(32)19-36-29(34)22-11-15-25(16-12-22)31-28(33)23-7-4-8-26(17-23)35-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H,31,33)
InChIKeyCYKYMBAFNWGXGM-UHFFFAOYSA-N
XLogP6.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate (CID 71451488) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate?
The InChIKey is CYKYMBAFNWGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c30-24-13-9-21(10-14-24)27(32)19-36-29(34)22-11-15-25(16-12-22)31-28(33)23-7-4-8-26(17-23)35-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H,31,33).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate has a molecular weight of 499.95 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-phenylmethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 71451488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).